44237408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 9 10 11 16 14 14 14 15 15 15 12 37 17 33 13 14 15 18 19 20 24 21 22 21 31 22 32 23 25 34 35 26 28 27 36 29 38 27 39 40 30 41 30 42 43 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -2.6812 4.5625 4.6127 5.7542 3.3997 2.5117 4.6677 3.4963 -2.006 -3.9903 -1.6116 3.3604 2.0635 4.5841 3.488 -2.8199 -0.3615 1.7666 1.1478 -3.4938 0.5541 -0.0647 -3.557 -2.2167 -4.1065 -2.9443 -2.2789 -4.231 -4.7719 -4.8341 2.4551 1.3379 -2.0456 0.3645 -0.7715 -1.6853 2.9629 -4.0786 -2.9799 -1.8081 -4.2917 -5.2361 -5.3508 2.2269 1.1376 1.3763 -0.2147 -0.6082 -2.2947 -2.0147 -1.3902 2.7623 2.7445 2.3435 -0.4721 0.2613 0.4643 -1.359 0.4892 1.6351 1.2352 -0.0259 -0.3435 1.9223 0.6611 -1.7347 -0.042 0.1739 -2.252 -1.41 -2.5674 -0.6682 -2.0362 1.4828 -0.7755 2.3735 2.6965 0.4287 0.5744 -2.1805 1.2192 -3.3182 -1.8236 -3.6398 -0.2572 -2.6914 -0.6626 1.7216 -0.4463 0.4992 -1.9424 -0.8884 -0.8583 1.5506 -1.8347 -0.2982 0.6801 0.4376 0.5004 0.5488 -0.8209 -0.8862 0.6185 -0.4529 1.5127 0.0219 -0.3939 1.5718 -0.2305 -2.0266 1.1748 -1.3834 -2.2747 0.6777 2.0662 1.818 -1.2544 2.2747 1.6116 -1.1303 2.3642 -2.7451 1.3569 1.4551 -1.5972 -3.1619 0.5041 2.9581 2.5133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02A3026000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.9261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18046064857501745717 10928967 22 18342173379794676134 11014199 57 17838327841544102199 11089746 13 9150901529357067056 11135609 12 18271816670700450606 11370993 144 16773804679291309891 11552529 35 16414335952786401679 121448 382 15936404537819083033 12166972 35 16805323306174244204 12422481 6 18199211532740545859 12553582 1 18271241741481470837 12596599 1 17458348507121541719 12633257 1 15985106310017447659 12714826 92 18411132533248950569 13135754 10 18262816094411575481 13224815 77 18059848450746424270 13583140 156 17775273959305317760 14251764 30 17314241145104262635 15537594 2 18060147582212551630 17349148 13 16660358173871862088 1813 80 18188781655422844197 20775438 99 14133307942138890203 20775530 9 17765977781935142951 21095088 737 12179851627663254455 21315759 227 17967808400809717459 23559900 14 18059283254978859368 2838139 119 10303269975404759971 3737641 26 18130515166986714830 392239 28 17417511619322554400 4015057 19 17630014153860775121 4058900 60 17541941988839897797 4921388 177 18261951847716878781 6086070 43 9295291604114476028 6328613 192 10663820806636393850 7097593 13 17558835228927253937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555 11.39 2.91 2.03 8.23 0.64 -0.25 -4.79 2.95 -2.35 -0.7 -1.23 -0.51 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.7 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 77 19 43 38 64 25 5 49 65 47 46 27 35 22 36 3 75 53 52 40 71 17 39 58 51 37 62 11 8 61 4 72 7 28 48 15 63 45 57 76 32 41 44 2 73 24 20 23 50 33 60 31 68 55 30 69 16 74 42 14 34 13 12 10 18 66 26 6 70 54 29 56 21 9 67 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.45 10 -0.65 11 -0.76 12 0.42 13 -0.14 14 1.02 15 1.02 16 -0.01 17 0.2 18 -0.15 19 -0.15 2 -0.34 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.42 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.68 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 11 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 13 17 18 19 21 22 rings 6 16 20 23 24 26 27 rings 6 20 23 25 28 29 30 rings 30 0 0 0 0 0 0 0 1 1